3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.2099 0.0861 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 2.5602 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 3.6570 0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -2.0018 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4731 0.3204 -0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 1.0303 0.4093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4940 2.4614 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 0.2010 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.3829 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 -0.9318 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 2.5957 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 0.8407 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1871 1.4260 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 0.2841 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 -0.8905 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -2.1960 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 0.4337 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 1.0732 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 0.3172 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 -3.0993 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5997 0.2589 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 0.8985 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -3.5615 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 0.4914 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5865 -4.4633 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 -3.1747 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6986 0.8003 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 3.1706 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6681 2.7339 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 -1.9625 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 -2.7616 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8274 0.2477 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 1.3789 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7694 1.0087 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8386 -0.6503 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 0.6075 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 -3.4199 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2387 -0.0589 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 1.0801 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7115 2.6005 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9175 -1.7447 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 -4.7253 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -3.9718 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 -5.3936 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4244 -2.3551 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9234 -4.0419 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -2.8545 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6726 0.5245 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O5/c1-11(2)4-9-15-19(24)12(3)20(25)18-16(23)10-17(26-21(15)18)13-5-7-14(22)8-6-13/h4-8,17,22,24-25H,9-10H2,1-3H3/t17-/m0/s1
4.3 InChlKey
MWEMUFLDDBSWRI-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)CC=C(C)C)O
4.5 lsomeric SMILES
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)CC=C(C)C)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
